N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 462630
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(noc1CCC)CN(C(=O)c1cc2nc[nH]c2cc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1ccc2c(c1)nc[nH]2)CC
• InChI: InChI=1S/C16H19N5O2/c1-3-5-15-19-14(20-23-15)9-21(4-2)16(22)11-6-7-12-13(8-11)18-10-17-12/h6-8,10H,3-5,9H2,1-2H3,(H,17,18)
• InChIKey: VADAXDCDXYWTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.745191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0660403
• LogD (pH = 7.4): 2.160916
• Log P: 2.162324
• 摩尔折射率: 86.9969 cm^3
• 极化性: 33.156445 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.97
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6